[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate

C23H22N2O6S — CID 19181222

IUPAC[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C23H22N2O6S/c1-13(26)24-16-7-9-19(10-8-16)32(29,30)31-18-4-2-3-17(12-18)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h2-4,7-10,12,14-15,20-21H,5-6,11H2,1H3,(H,24,26)/t14-,15-,20-,21+/m1/s1
InChIKeyKPZOJZKLPOJWAB-LYDRAKHJSA-N
MW454.50 g/mol
LogP2.95
Rot. Bonds5

About [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate

[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 19181222) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID19181222
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C23H22N2O6S/c1-13(26)24-16-7-9-19(10-8-16)32(29,30)31-18-4-2-3-17(12-18)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h2-4,7-10,12,14-15,20-21H,5-6,11H2,1H3,(H,24,26)/t14-,15-,20-,21+/m1/s1
InChIKeyKPZOJZKLPOJWAB-LYDRAKHJSA-N
XLogP2.95
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate (CID 19181222) is [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](C5)[C@@H]4C3=O)c2)cc1.
What is the InChIKey of [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is KPZOJZKLPOJWAB-LYDRAKHJSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-13(26)24-16-7-9-19(10-8-16)32(29,30)31-18-4-2-3-17(12-18)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h2-4,7-10,12,14-15,20-21H,5-6,11H2,1H3,(H,24,26)/t14-,15-,20-,21+/m1/s1.
What are the key properties of [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate?
[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 454.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 19181222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).